7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 627058
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc(N1C(=O)CCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccnn1c1ccccc1)N1CCCC1=O
• InChI: InChI=1S/C22H20N4O2/c27-21-14-18(20-10-11-23-26(20)15-5-2-1-3-6-15)17-9-8-16(13-19(17)24-21)25-12-4-7-22(25)28/h1-3,5-6,8-11,13,18H,4,7,12,14H2,(H,24,27)
• InChIKey: MUSFCJRBIUZSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-(2-oxopyrrolidin-1-yl)-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(2-oxopyrrolidin-1-yl)-4-(1-phenyl-1H-pyrazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1940439
• LogD (pH = 7.4): 2.1940863
• Log P: 2.1940873
• Molar Refractivity: 108.0199 cm^3
• Polarizability: 40.81739 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3